Structure of PDB 4kgi Chain A Binding Site BS01

Receptor Information
>4kgi Chain A (length=200) Species: 198215 (Shigella flexneri 2a str. 2457T) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLFYKPGACSLASHITLRESGKDFTLVSVDLMKKRLENGDDYFSVNPKG
QVPALLLDDGTLLTEGVAIMQYLADSVPDRQLLAPVNSISRYKTIEWLNY
IATELHKGFTPLFRPDTPEEYKPTVRAQLDKKLQYVNEALKDEHWICGQR
FTIADAYLFTVLRWAYAVKLNLEGLEHIAAFMQRMAERPEVQDALSAEGL
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain4kgi Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kgi Crystal structure of a glutathione transferase family member from Shigella flexneri, target EFI-507258, bound GSH, TEV-His-tag linker in active site
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C10 L32 K35 Q51 V52 E65 H106 W164
Binding residue
(residue number reindexed from 1)		C10 L32 K35 Q51 V52 E65 H106 W164
Annotation score4
External links